1-(3-chlorophenyl)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea

C14H13ClF3N5OS — CID 1000430

IUPAC1-(3-chlorophenyl)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea
SMILESCc1cc(C(F)(F)F)nn1CC(=O)NNC(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C14H13ClF3N5OS/c1-8-5-11(14(16,17)18)22-23(8)7-12(24)20-21-13(25)19-10-4-2-3-9(15)6-10/h2-6H,7H2,1H3,(H,20,24)(H2,19,21,25)
InChIKeyMQTJXUOOBRWGQV-UHFFFAOYSA-N
MW391.81 g/mol
LogP2.88
Rot. Bonds3

About 1-(3-chlorophenyl)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea

1-(3-chlorophenyl)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea (PubChem CID 1000430) has the molecular formula C14H13ClF3N5OS and a molecular weight of 391.81 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea
PubChem CID1000430
Molecular FormulaC14H13ClF3N5OS
Molecular Weight391.81 g/mol
Exact Mass391.05
IUPAC Name1-(3-chlorophenyl)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea
SMILESCc1cc(C(F)(F)F)nn1CC(=O)NNC(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C14H13ClF3N5OS/c1-8-5-11(14(16,17)18)22-23(8)7-12(24)20-21-13(25)19-10-4-2-3-9(15)6-10/h2-6H,7H2,1H3,(H,20,24)(H2,19,21,25)
InChIKeyMQTJXUOOBRWGQV-UHFFFAOYSA-N
XLogP2.88
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.81
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea?
The IUPAC name of 1-(3-chlorophenyl)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea (CID 1000430) is 1-(3-chlorophenyl)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea is Cc1cc(C(F)(F)F)nn1CC(=O)NNC(=S)Nc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea?
The InChIKey is MQTJXUOOBRWGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF3N5OS/c1-8-5-11(14(16,17)18)22-23(8)7-12(24)20-21-13(25)19-10-4-2-3-9(15)6-10/h2-6H,7H2,1H3,(H,20,24)(H2,19,21,25).
What are the key properties of 1-(3-chlorophenyl)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea?
1-(3-chlorophenyl)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea has a molecular weight of 391.81 g/mol, XLogP of 2.88, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea is sourced from PubChem (CID 1000430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).